[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate

C23H27F3O5SSi — CID 175076089

IUPAC[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OCC1CCC(OS(=O)(=O)C(F)(F)F)=CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F3O5SSi/c1-22(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-17-18-14-15-19(16-29-18)31-32(27,28)23(24,25)26/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyHDTRDZHMNOYXJI-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.45
Rot. Bonds7

About [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate (PubChem CID 175076089) has the molecular formula C23H27F3O5SSi and a molecular weight of 500.61 g/mol. Its IUPAC name is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
PubChem CID175076089
Molecular FormulaC23H27F3O5SSi
Molecular Weight500.61 g/mol
Exact Mass500.13
IUPAC Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OCC1CCC(OS(=O)(=O)C(F)(F)F)=CO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27F3O5SSi/c1-22(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-17-18-14-15-19(16-29-18)31-32(27,28)23(24,25)26/h4-13,16,18H,14-15,17H2,1-3H3
InChIKeyHDTRDZHMNOYXJI-UHFFFAOYSA-N
XLogP4.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate (CID 175076089) is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OCC1CCC(OS(=O)(=O)C(F)(F)F)=CO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
The InChIKey is HDTRDZHMNOYXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O5SSi/c1-22(2,3)33(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-17-18-14-15-19(16-29-18)31-32(27,28)23(24,25)26/h4-13,16,18H,14-15,17H2,1-3H3.
What are the key properties of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate?
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate has a molecular weight of 500.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175076089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).